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alexxy/gromacs.git
2021-10-12 Andrey AlekseenkoStop timers in GpuForceReduction with no atoms commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangFix typo in code comment. commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangRemove broken CMake option from python_packaging Docker... commit | commitdiff | tree | snapshot
2021-10-11 Alan GrayBug fix for irregular replex steps with GPU update commit | commitdiff | tree | snapshot
2021-10-11 Berk HessFix issues in AWH BiasSharing test commit | commitdiff | tree | snapshot
2021-10-11 Andrey AlekseenkoReduce noise in CI logs from the "for" loop commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangNormalize API tests. commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangMore robust preparation for MPI tests. commit | commitdiff | tree | snapshot
2021-10-10 M. Eric IrrgangSatisfy nblib dependencies with updated library targets. commit | commitdiff | tree | snapshot
2021-10-09 Andrey AlekseenkoSYCL: Reduce local memory usage of LINCS kernel commit | commitdiff | tree | snapshot
2021-10-09 M. Eric IrrgangNormalize testutils use in `api/` directory. commit | commitdiff | tree | snapshot
2021-10-08 Sebastian KehlAdapt testcases for gapsys softcore commit | commitdiff | tree | snapshot
2021-10-08 Joe JordanAdd nblib tpr reading commit | commitdiff | tree | snapshot
2021-10-08 Mark AbrahamFirst 2022 beta release commit | commitdiff | tree | snapshot
2021-10-08 M. Eric IrrgangAdd missing `#include`. commit | commitdiff | tree | snapshot
2021-10-07 Joe JordanIntroduce nblib nonbonded force calculator impl class commit | commitdiff | tree | snapshot
2021-10-06 Pascal MerzImplement pull for modular simulator commit | commitdiff | tree | snapshot
2021-10-06 Andrey AlekseenkoFix misc-misplaced-const and unused-parameter warnings commit | commitdiff | tree | snapshot
2021-10-06 Artem ZhmurovAdd constraints test with multiple molecules commit | commitdiff | tree | snapshot
2021-10-06 M. Eric IrrgangBegin moving `script` boiler plate from YAML to shell... commit | commitdiff | tree | snapshot
2021-10-06 Andrey AlekseenkoFix SYCL LINCS kernel commit | commitdiff | tree | snapshot
2021-10-06 Andrey AlekseenkoSYCL: Add missing barrier to NBNXM energy reduction commit | commitdiff | tree | snapshot
2021-10-06 Mark AbrahamDon't require g++ for clang to compile commit | commitdiff | tree | snapshot
2021-10-06 Artem ZhmurovAdd missing synchronization calls in CUDA version of... commit | commitdiff | tree | snapshot
2021-10-06 Alan GrayRework GPU halo and state propagator streams and depend... commit | commitdiff | tree | snapshot
2021-10-05 Berk HessMake AWH bias sharing more flexible commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlClang-format. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlMore sc-gapsys templates plus fix unused warnigs. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix typo introduced during rebase. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlTemplate sc-gapsys functions on computeForces. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlUncapitalize sc-gapsys parameters in input. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlUpdate documentation with changed sc-gapsys parameter... commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRename sc-scale-X-gapsys to sc-gapsys-scale-X. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlGuard for epsfac equals zero in sc-gapsys. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix webpage. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlAdd release notes. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix random fpe errors by proper initialization. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlClang-format. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix some more double literals. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlUpdate user-guide and reference manual. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix port of gapsys-LJ to simd. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix range checks for new parameters. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix sign in 14-interactions with sc-gapsys. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRemove SoftcoreType::None. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlSwap position of sc-function in readir. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlReverse order of conditions. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix use of literals. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRemove changes to the test cases. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlAdd gapsys softcore function. commit | commitdiff | tree | snapshot
2021-10-05 Gaurav GargFix force reduction dependencies with process-MPI and... commit | commitdiff | tree | snapshot
2021-10-05 Dmitry MorozovQMMM description and release notes update commit | commitdiff | tree | snapshot
2021-10-04 Berk HessAdd transformation pull coord mdp examples commit | commitdiff | tree | snapshot
2021-10-04 Berk HessImprove transformation coordinate expression checks commit | commitdiff | tree | snapshot
2021-10-01 Berk HessAvoid overflows in free-energy kernel commit | commitdiff | tree | snapshot
2021-10-01 Roland SchulzSYCL: remove (un)flatten commit | commitdiff | tree | snapshot
2021-10-01 Andrey AlekseenkoSYCL: 3D FFT using oneMKL commit | commitdiff | tree | snapshot
2021-09-30 Andrey AlekseenkoFix clang format and suppres clang lint warning commit | commitdiff | tree | snapshot
2021-09-30 Berk HessPad RVec force buffer in ThreadForceBuffer commit | commitdiff | tree | snapshot
2021-09-30 Mark AbrahamAdd hipSYCL support to GPU 3DFFT commit | commitdiff | tree | snapshot
2021-09-29 Roland SchulzAdd missing includes commit | commitdiff | tree | snapshot
2021-09-29 Eliane BriandRelax requirement for bonded atom type names commit | commitdiff | tree | snapshot
2021-09-29 Dmitry MorozovActivate QMMM MDModule commit | commitdiff | tree | snapshot
2021-09-29 Alan GrayAvoid MPI sync for PME force sender GPU scheduling... commit | commitdiff | tree | snapshot
2021-09-29 Artem ZhmurovUse reference data in constraints tests commit | commitdiff | tree | snapshot
2021-09-29 Artem ZhmurovUpdate links to googletests and remove some refs to... commit | commitdiff | tree | snapshot
2021-09-29 Sebastian KehlClang-format of nb-fep-kernel commit | commitdiff | tree | snapshot
2021-09-29 Magnus LundborgSIMD support for nonbonded free-energy kernels commit | commitdiff | tree | snapshot
2021-09-29 Szilárd PállAllow disabling cj prefetch in the CUDA nbnxm kernels commit | commitdiff | tree | snapshot
2021-09-28 Mark AbrahamBuild internal muparser more simply commit | commitdiff | tree | snapshot
2021-09-28 Gaurav GargAdd HeFFTe based FFT backend commit | commitdiff | tree | snapshot
2021-09-28 Dmitry MorozovImplementation of QMMM, QMMMSimulationParameterSetup... commit | commitdiff | tree | snapshot
2021-09-28 Berk HessFix bug with vsites, DD, OpenMP and large systems commit | commitdiff | tree | snapshot
2021-09-27 Szilárd PállFix stepWork.useGpuXHalo on search steps commit | commitdiff | tree | snapshot
2021-09-27 Magnus Lundborg[RFC] Change nonbonded-fep-test reference data to analy... commit | commitdiff | tree | snapshot
2021-09-27 Mark AbrahamUse ObservablesReducer for LINCS RMSD computation commit | commitdiff | tree | snapshot
2021-09-27 Berk HessUse term "collective variable" in manual commit | commitdiff | tree | snapshot
2021-09-25 Berk HessReplace DOMAINDECOMP macro by a renamed function commit | commitdiff | tree | snapshot
2021-09-25 Andrey AlekseenkoSYCL PME Gather kernel commit | commitdiff | tree | snapshot
2021-09-25 Mark AbrahamImprove ObservablesReducer and its handling commit | commitdiff | tree | snapshot
2021-09-24 Gaurav GargFix compilation issues with master branch when OpenMPI... commit | commitdiff | tree | snapshot
2021-09-24 Berk HessAlso use DD partitioning in serial commit | commitdiff | tree | snapshot
2021-09-24 Berk HessAdd manual subsection for transformation pull coord commit | commitdiff | tree | snapshot
2021-09-24 Dmitry MorozovAdded QMMMOptions class for managing mdp and KVT I/O commit | commitdiff | tree | snapshot
2021-09-24 Mark AbrahamRemove unused declaration of function commit | commitdiff | tree | snapshot
2021-09-24 Artem ZhmurovFix clang-tidy warnings in pme and sim_utils commit | commitdiff | tree | snapshot
2021-09-23 Szilárd PállFix incorrect event dependency of GPU update commit | commitdiff | tree | snapshot
2021-09-23 Mark AbrahamInitialize t_inputrec properly commit | commitdiff | tree | snapshot
2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interacti... commit | commitdiff | tree | snapshot
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class commit | commitdiff | tree | snapshot
2021-09-23 Dmitry MorozovAdded QMMMForceProvider class for QMMM MdModule commit | commitdiff | tree | snapshot
2021-09-23 ejjordanRemove useless top level nblib force calculator commit | commitdiff | tree | snapshot
2021-09-22 M. Eric IrrgangUpdate MPI dependence for `gmxapi` target. commit | commitdiff | tree | snapshot
2021-09-22 Roland SchulzFix compilation with GMX_USE_MUPARSER=None commit | commitdiff | tree | snapshot
2021-09-22 Roland SchulzFix out of bound vector access in vsites commit | commitdiff | tree | snapshot
2021-09-22 ejjordanVarious minor nblib updates commit | commitdiff | tree | snapshot
2021-09-22 Gaurav GargAdd heffte package in gcc-7-cuda-11.0 container commit | commitdiff | tree | snapshot
2021-09-22 Mark AbrahamRemove ResidueTypeMap dependency from gmx chi commit | commitdiff | tree | snapshot
2021-09-22 Pascal MerzIntroduce expanded ensemble in modular simulator commit | commitdiff | tree | snapshot
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